N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C20H17FN4OS2 — CID 24666079

IUPACN-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2nc(CSc3nnc(NCc4ccc(F)cc4)s3)co2)cc1
InChIInChI=1S/C20H17FN4OS2/c1-13-2-6-15(7-3-13)18-23-17(11-26-18)12-27-20-25-24-19(28-20)22-10-14-4-8-16(21)9-5-14/h2-9,11H,10,12H2,1H3,(H,22,24)
InChIKeyFPPMHTQWBFSJSG-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.55
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 24666079) has the molecular formula C20H17FN4OS2 and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID24666079
Molecular FormulaC20H17FN4OS2
Molecular Weight412.52 g/mol
Exact Mass412.08
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2nc(CSc3nnc(NCc4ccc(F)cc4)s3)co2)cc1
InChIInChI=1S/C20H17FN4OS2/c1-13-2-6-15(7-3-13)18-23-17(11-26-18)12-27-20-25-24-19(28-20)22-10-14-4-8-16(21)9-5-14/h2-9,11H,10,12H2,1H3,(H,22,24)
InChIKeyFPPMHTQWBFSJSG-UHFFFAOYSA-N
XLogP5.55
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 24666079) is N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(-c2nc(CSc3nnc(NCc4ccc(F)cc4)s3)co2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FPPMHTQWBFSJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS2/c1-13-2-6-15(7-3-13)18-23-17(11-26-18)12-27-20-25-24-19(28-20)22-10-14-4-8-16(21)9-5-14/h2-9,11H,10,12H2,1H3,(H,22,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 412.52 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24666079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).